Molecule card · MolClass #31422
17514026
17514026: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17514026Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31422
- InChIKey
- AKYZYSDSIOURDX-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N1N=C(OC1(C)(C))c2ccc3ccccc3(c2)
- Standard InChI
- InChI=1S/C16H16N2O2/c1-11(19)18-16(2,3)20-15(17-18)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,1-3H3
- Stored Murcko scaffold
- N=1[N]COC1c2ccc3ccccc3c2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.481
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 17514026